SEQ2FUN

BioLiP

PDB CCD ID: A1CK6
Number of entries in BioLiP: 2
Chemical formula: C10 H16 N2 O3 S
InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m1/s1
InChIKey: YBJHBAHKTGYVGT-ZXFLCMHBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
OpenEye OEToolkits 3.1.0.0C1[C@@H]2[C@H](C(S1)CCCCC(=O)O)NC(=O)N2
CACTVS 3.385OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12
ACDLabs 14.52O=C1NC2C(CCCCC(=O)O)SCC2N1
OpenEye OEToolkits 3.1.0.0C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Name:5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;
L-Biotin
ChEMBL: CHEMBL4782949
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).